6-Hydroxy-2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
| Internal ID | d7af1274-8b6b-43d8-af9c-0a96618d69bc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | 6-hydroxy-2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H54O2/c1-29(18-13-20-31(3)23-25-35-33(5)22-15-27-39(35,7)8)16-11-12-17-30(2)19-14-21-32(4)24-26-36-34(6)38(42)37(41)28-40(36,9)10/h11-14,16-26,35,37,41H,15,27-28H2,1-10H3 |
| InChI Key | NBZUTADSSFCRRV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H54O2 |
| Molecular Weight | 566.90 g/mol |
| Exact Mass | 566.412380961 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 12.00 |
| Atomic LogP (AlogP) | 10.61 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 6-Hydroxy-2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/232974a0-8700-11ee-bfca-51c0722240d2.jpg "2D Structure of 6-Hydroxy-2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | - | 0.7929 | 79.29% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7022 | 70.22% |
| OATP2B1 inhibitior | - | 0.7145 | 71.45% |
| OATP1B1 inhibitior | + | 0.8186 | 81.86% |
| OATP1B3 inhibitior | + | 0.9612 | 96.12% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9968 | 99.68% |
| P-glycoprotein inhibitior | + | 0.8167 | 81.67% |
| P-glycoprotein substrate | - | 0.5973 | 59.73% |
| CYP3A4 substrate | + | 0.6627 | 66.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8829 | 88.29% |
| CYP3A4 inhibition | - | 0.8703 | 87.03% |
| CYP2C9 inhibition | - | 0.8991 | 89.91% |
| CYP2C19 inhibition | - | 0.7790 | 77.90% |
| CYP2D6 inhibition | - | 0.8820 | 88.20% |
| CYP1A2 inhibition | - | 0.8828 | 88.28% |
| CYP2C8 inhibition | - | 0.5822 | 58.22% |
| CYP inhibitory promiscuity | - | 0.8763 | 87.63% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8328 | 83.28% |
| Carcinogenicity (trinary) | Non-required | 0.6021 | 60.21% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9253 | 92.53% |
| Skin irritation | + | 0.6824 | 68.24% |
| Skin corrosion | - | 0.9430 | 94.30% |
| Ames mutagenesis | - | 0.6624 | 66.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8361 | 83.61% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6630 | 66.30% |
| skin sensitisation | + | 0.8179 | 81.79% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.8068 | 80.68% |
| Acute Oral Toxicity (c) | III | 0.8515 | 85.15% |
| Estrogen receptor binding | + | 0.8276 | 82.76% |
| Androgen receptor binding | + | 0.6777 | 67.77% |
| Thyroid receptor binding | + | 0.7096 | 70.96% |
| Glucocorticoid receptor binding | + | 0.8381 | 83.81% |
| Aromatase binding | - | 0.5837 | 58.37% |
| PPAR gamma | + | 0.7544 | 75.44% |
| Honey bee toxicity | - | 0.7909 | 79.09% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8706 | 87.06% |
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 | 94.23% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.22% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.83% | 96.09% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 89.88% | 95.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.34% | 94.75% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 89.16% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.44% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.44% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.11% | 92.94% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.02% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.51% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.22% | 98.95% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 84.30% | 91.67% |
| CHEMBL3572 | P11597 | Cholesteryl ester transfer protein | 83.74% | 92.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.31% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.04% | 89.34% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.79% | 90.17% |
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 | 139587922 |
| LOTUS | LTS0262386 |
| wikiData | Q104172280 |