(E)-4-[(1R,3S,6R)-1,3,6-trihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one
| Internal ID | 82b4f890-e04d-4917-bd46-ba9c64d39fd3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (E)-4-[(1R,3S,6R)-1,3,6-trihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H22O4/c1-9(14)5-8-13(17)11(2,3)10(15)6-7-12(13,4)16/h5,8,10,15-17H,6-7H2,1-4H3/b8-5+/t10-,12+,13+/m0/s1 |
| InChI Key | AINWQXGCCNSLLQ-DFCYBAGLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H22O4 |
| Molecular Weight | 242.31 g/mol |
| Exact Mass | 242.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.79 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (E)-4-[(1R,3S,6R)-1,3,6-trihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/e-4-1r3s6r-136-trihydroxy-226-trimethylcyclohexylbut-3-en-2-one.jpg "2D Structure of (E)-4-[(1R,3S,6R)-1,3,6-trihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9296 | 92.96% |
| Caco-2 | + | 0.6282 | 62.82% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7507 | 75.07% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.9585 | 95.85% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8920 | 89.20% |
| P-glycoprotein inhibitior | - | 0.9735 | 97.35% |
| P-glycoprotein substrate | - | 0.9197 | 91.97% |
| CYP3A4 substrate | + | 0.5867 | 58.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8658 | 86.58% |
| CYP3A4 inhibition | - | 0.6555 | 65.55% |
| CYP2C9 inhibition | - | 0.7984 | 79.84% |
| CYP2C19 inhibition | - | 0.8660 | 86.60% |
| CYP2D6 inhibition | - | 0.9358 | 93.58% |
| CYP1A2 inhibition | - | 0.8068 | 80.68% |
| CYP2C8 inhibition | - | 0.9325 | 93.25% |
| CYP inhibitory promiscuity | - | 0.9642 | 96.42% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6577 | 65.77% |
| Eye corrosion | - | 0.9810 | 98.10% |
| Eye irritation | - | 0.7851 | 78.51% |
| Skin irritation | + | 0.5778 | 57.78% |
| Skin corrosion | - | 0.8506 | 85.06% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8399 | 83.99% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5751 | 57.51% |
| skin sensitisation | + | 0.4928 | 49.28% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.5901 | 59.01% |
| Acute Oral Toxicity (c) | III | 0.6993 | 69.93% |
| Estrogen receptor binding | + | 0.6642 | 66.42% |
| Androgen receptor binding | - | 0.6516 | 65.16% |
| Thyroid receptor binding | - | 0.5103 | 51.03% |
| Glucocorticoid receptor binding | - | 0.4866 | 48.66% |
| Aromatase binding | - | 0.5554 | 55.54% |
| PPAR gamma | - | 0.7210 | 72.10% |
| Honey bee toxicity | - | 0.8215 | 82.15% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.8514 | 85.14% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.92% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.87% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.64% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.43% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.97% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.49% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.14% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.80% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.37% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.29% | 97.09% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 80.22% | 91.67% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.08% | 95.50% |
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 | 15693869 |
| LOTUS | LTS0205859 |
| wikiData | Q104912872 |