6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,12,16,20-pentamethyl-25-oxohexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]cyclohex-2-en-1-one
| Internal ID | a795a527-2cba-46cd-830e-d0c7b0b8d612 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquaterpenoids |
| IUPAC Name | 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,12,16,20-pentamethyl-25-oxohexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]cyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H50O3/c1-30(20-14-23-33(4)24-15-21-32(3)19-12-13-26-35(6)41)17-10-11-18-31(2)22-16-25-34(5)27-28-37-36(7)39(43)38(42)29-40(37,8)9/h10-28,38,42H,29H2,1-9H3/b11-10+,19-12+,20-14+,22-16+,24-15+,26-13+,28-27+,30-17+,31-18+,32-21+,33-23+,34-25+ |
| InChI Key | QQQGKROJPRSZGA-XIJSTYEFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H50O3 |
| Molecular Weight | 578.80 g/mol |
| Exact Mass | 578.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 11.40 |
| Atomic LogP (AlogP) | 9.88 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,12,16,20-pentamethyl-25-oxohexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]cyclohex-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/36e882a0-8282-11ee-8735-25f66199311b.jpg "2D Structure of 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,12,16,20-pentamethyl-25-oxohexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]cyclohex-2-en-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9930 | 99.30% |
| Caco-2 | - | 0.7949 | 79.49% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8101 | 81.01% |
| OATP2B1 inhibitior | - | 0.5736 | 57.36% |
| OATP1B1 inhibitior | + | 0.8299 | 82.99% |
| OATP1B3 inhibitior | + | 0.9716 | 97.16% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9959 | 99.59% |
| P-glycoprotein inhibitior | + | 0.7952 | 79.52% |
| P-glycoprotein substrate | - | 0.7879 | 78.79% |
| CYP3A4 substrate | + | 0.6247 | 62.47% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.8161 | 81.61% |
| CYP2C9 inhibition | - | 0.9049 | 90.49% |
| CYP2C19 inhibition | - | 0.8721 | 87.21% |
| CYP2D6 inhibition | - | 0.9209 | 92.09% |
| CYP1A2 inhibition | - | 0.9295 | 92.95% |
| CYP2C8 inhibition | - | 0.8578 | 85.78% |
| CYP inhibitory promiscuity | - | 0.9405 | 94.05% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7444 | 74.44% |
| Carcinogenicity (trinary) | Non-required | 0.5539 | 55.39% |
| Eye corrosion | - | 0.9543 | 95.43% |
| Eye irritation | - | 0.9154 | 91.54% |
| Skin irritation | - | 0.5141 | 51.41% |
| Skin corrosion | - | 0.9193 | 91.93% |
| Ames mutagenesis | - | 0.6054 | 60.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8957 | 89.57% |
| Micronuclear | - | 0.7468 | 74.68% |
| Hepatotoxicity | - | 0.7309 | 73.09% |
| skin sensitisation | + | 0.8718 | 87.18% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.7785 | 77.85% |
| Acute Oral Toxicity (c) | III | 0.7109 | 71.09% |
| Estrogen receptor binding | + | 0.8012 | 80.12% |
| Androgen receptor binding | + | 0.6924 | 69.24% |
| Thyroid receptor binding | + | 0.6854 | 68.54% |
| Glucocorticoid receptor binding | + | 0.8008 | 80.08% |
| Aromatase binding | - | 0.5551 | 55.51% |
| PPAR gamma | + | 0.7751 | 77.51% |
| Honey bee toxicity | - | 0.8676 | 86.76% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8691 | 86.91% |
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 | 92.89% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.31% | 96.09% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 88.99% | 95.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.99% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.39% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.33% | 95.50% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 85.10% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.53% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.72% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.33% | 89.34% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.18% | 92.94% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 82.17% | 91.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.05% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.76% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.16% | 86.33% |
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 | 101423190 |
| LOTUS | LTS0039880 |
| wikiData | Q105225993 |