6-Hydroxy-3-(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
| Internal ID | ebf2131b-0406-4626-94b8-a8d4b51cec1a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | 6-hydroxy-3-(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) | CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC(C(C)(C)O)OC)C)C |
| SMILES (Isomeric) | CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC(C(C)(C)O)OC)C)C |
| InChI | InChI=1S/C41H56O4/c1-30(19-14-21-32(3)22-16-24-34(5)26-28-38(45-11)41(9,10)44)17-12-13-18-31(2)20-15-23-33(4)25-27-36-35(6)39(43)37(42)29-40(36,7)8/h12-28,37-38,42,44H,29H2,1-11H3 |
| InChI Key | AXNMZTXBDMIOQI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H56O4 |
| Molecular Weight | 612.90 g/mol |
| Exact Mass | 612.41786026 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 11.00 |
| Atomic LogP (AlogP) | 9.52 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9839 | 98.39% |
| Caco-2 | - | 0.8228 | 82.28% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7840 | 78.40% |
| OATP2B1 inhibitior | - | 0.5701 | 57.01% |
| OATP1B1 inhibitior | + | 0.8444 | 84.44% |
| OATP1B3 inhibitior | + | 0.9609 | 96.09% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.9974 | 99.74% |
| P-glycoprotein inhibitior | + | 0.7923 | 79.23% |
| P-glycoprotein substrate | - | 0.6219 | 62.19% |
| CYP3A4 substrate | + | 0.6648 | 66.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8805 | 88.05% |
| CYP3A4 inhibition | - | 0.8472 | 84.72% |
| CYP2C9 inhibition | - | 0.8765 | 87.65% |
| CYP2C19 inhibition | - | 0.8079 | 80.79% |
| CYP2D6 inhibition | - | 0.9293 | 92.93% |
| CYP1A2 inhibition | - | 0.9165 | 91.65% |
| CYP2C8 inhibition | - | 0.6970 | 69.70% |
| CYP inhibitory promiscuity | - | 0.9118 | 91.18% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7788 | 77.88% |
| Carcinogenicity (trinary) | Non-required | 0.5859 | 58.59% |
| Eye corrosion | - | 0.9749 | 97.49% |
| Eye irritation | - | 0.9096 | 90.96% |
| Skin irritation | - | 0.6861 | 68.61% |
| Skin corrosion | - | 0.9691 | 96.91% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8504 | 85.04% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5933 | 59.33% |
| skin sensitisation | + | 0.6564 | 65.64% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.7687 | 76.87% |
| Acute Oral Toxicity (c) | III | 0.6914 | 69.14% |
| Estrogen receptor binding | + | 0.8317 | 83.17% |
| Androgen receptor binding | + | 0.7216 | 72.16% |
| Thyroid receptor binding | + | 0.7303 | 73.03% |
| Glucocorticoid receptor binding | + | 0.8034 | 80.34% |
| Aromatase binding | + | 0.5244 | 52.44% |
| PPAR gamma | + | 0.7804 | 78.04% |
| Honey bee toxicity | - | 0.6892 | 68.92% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.7776 | 77.76% |
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 | 94.77% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.57% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.96% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.61% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.25% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.68% | 97.25% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 88.44% | 95.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.44% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.20% | 94.75% |
| CHEMBL3572 | P11597 | Cholesteryl ester transfer protein | 87.13% | 92.67% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 86.58% | 97.47% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.50% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.16% | 97.14% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 86.06% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.99% | 95.50% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 85.28% | 91.67% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.66% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.57% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.96% | 91.03% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.92% | 89.34% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.65% | 90.93% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.38% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.33% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.37% | 99.23% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.91% | 92.68% |
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 | 162933317 |
| LOTUS | LTS0189444 |
| wikiData | Q103816523 |