5-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-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 | b710e0c7-9d25-40e7-8147-69828e0d78b8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | 5-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-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/C40H54O3/c1-30(19-13-21-32(3)22-14-23-33(4)25-16-28-39(7,8)43)17-11-12-18-31(2)20-15-24-34(5)26-27-36-35(6)37(41)29-38(42)40(36,9)10/h11-27,38,42-43H,28-29H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,27-26+,30-17+,31-18+,32-21+,33-23+,34-24+ |
| InChI Key | GJFBHWJTMDTLNX-WYRSRSBYSA-N |
| Popularity | 1 reference 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 | 11.10 |
| Atomic LogP (AlogP) | 9.89 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of 5-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-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](https://plantaedb.com/storage/docs/compounds/2023/11/2901d4f0-85f8-11ee-bd41-672dc98590e8.jpg "2D Structure of 5-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-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")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | - | 0.7960 | 79.60% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7179 | 71.79% |
| OATP2B1 inhibitior | - | 0.5702 | 57.02% |
| OATP1B1 inhibitior | + | 0.7548 | 75.48% |
| OATP1B3 inhibitior | + | 0.9656 | 96.56% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 1.0000 | 100.00% |
| P-glycoprotein inhibitior | + | 0.7984 | 79.84% |
| P-glycoprotein substrate | - | 0.6591 | 65.91% |
| CYP3A4 substrate | + | 0.6519 | 65.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8828 | 88.28% |
| CYP3A4 inhibition | - | 0.8352 | 83.52% |
| CYP2C9 inhibition | - | 0.8430 | 84.30% |
| CYP2C19 inhibition | - | 0.7545 | 75.45% |
| CYP2D6 inhibition | - | 0.9329 | 93.29% |
| CYP1A2 inhibition | - | 0.8901 | 89.01% |
| CYP2C8 inhibition | - | 0.7700 | 77.00% |
| CYP inhibitory promiscuity | - | 0.8271 | 82.71% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6641 | 66.41% |
| Carcinogenicity (trinary) | Non-required | 0.5479 | 54.79% |
| Eye corrosion | - | 0.9728 | 97.28% |
| Eye irritation | - | 0.9073 | 90.73% |
| Skin irritation | + | 0.5568 | 55.68% |
| Skin corrosion | - | 0.9322 | 93.22% |
| Ames mutagenesis | - | 0.6861 | 68.61% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7703 | 77.03% |
| Micronuclear | - | 0.8641 | 86.41% |
| Hepatotoxicity | - | 0.5933 | 59.33% |
| skin sensitisation | + | 0.8684 | 86.84% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.7860 | 78.60% |
| Acute Oral Toxicity (c) | III | 0.6522 | 65.22% |
| Estrogen receptor binding | + | 0.8068 | 80.68% |
| Androgen receptor binding | + | 0.5327 | 53.27% |
| Thyroid receptor binding | + | 0.7392 | 73.92% |
| Glucocorticoid receptor binding | + | 0.7794 | 77.94% |
| Aromatase binding | - | 0.5560 | 55.60% |
| PPAR gamma | + | 0.7664 | 76.64% |
| Honey bee toxicity | - | 0.8429 | 84.29% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9219 | 92.19% |
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 | 95.65% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.01% | 89.34% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.36% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.17% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.76% | 85.14% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 89.74% | 90.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.44% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.82% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.49% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.28% | 86.33% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 88.16% | 95.00% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 87.15% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.03% | 89.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.93% | 97.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.65% | 100.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.52% | 92.68% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.24% | 96.47% |
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 | 102081678 |
| LOTUS | LTS0074899 |
| wikiData | Q77377786 |