[(2R)-2-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-[(3R,4S)-4-acetyloxy-5-oxooxolan-3-yl]ethyl] acetate
| Internal ID | ed927527-7716-4ca9-b5eb-b231638f9856 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(2R)-2-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-[(3R,4S)-4-acetyloxy-5-oxooxolan-3-yl]ethyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H36O6/c1-14-8-7-10-23(4,5)18-9-11-24(6,20(14)18)19(13-28-15(2)25)17-12-29-22(27)21(17)30-16(3)26/h17-21H,1,7-13H2,2-6H3/t17-,18+,19+,20+,21-,24-/m0/s1 |
| InChI Key | QFFIZAQCLHVQCV-DIGFTJECSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H36O6 |
| Molecular Weight | 420.50 g/mol |
| Exact Mass | 420.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.07 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(2R)-2-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-[(3R,4S)-4-acetyloxy-5-oxooxolan-3-yl]ethyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5a5f0eb0-7fa3-11ee-91c6-452a1a522fcd.jpg "2D Structure of [(2R)-2-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-[(3R,4S)-4-acetyloxy-5-oxooxolan-3-yl]ethyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9762 | 97.62% |
| Caco-2 | + | 0.5123 | 51.23% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6782 | 67.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8291 | 82.91% |
| OATP1B3 inhibitior | + | 0.8797 | 87.97% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.6416 | 64.16% |
| P-glycoprotein inhibitior | + | 0.6971 | 69.71% |
| P-glycoprotein substrate | - | 0.6586 | 65.86% |
| CYP3A4 substrate | + | 0.6962 | 69.62% |
| CYP2C9 substrate | - | 0.8135 | 81.35% |
| CYP2D6 substrate | - | 0.8693 | 86.93% |
| CYP3A4 inhibition | - | 0.8119 | 81.19% |
| CYP2C9 inhibition | - | 0.6136 | 61.36% |
| CYP2C19 inhibition | - | 0.6418 | 64.18% |
| CYP2D6 inhibition | - | 0.9140 | 91.40% |
| CYP1A2 inhibition | - | 0.5183 | 51.83% |
| CYP2C8 inhibition | + | 0.5110 | 51.10% |
| CYP inhibitory promiscuity | - | 0.8626 | 86.26% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5682 | 56.82% |
| Eye corrosion | - | 0.9737 | 97.37% |
| Eye irritation | - | 0.7894 | 78.94% |
| Skin irritation | - | 0.5811 | 58.11% |
| Skin corrosion | - | 0.9314 | 93.14% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4548 | 45.48% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5078 | 50.78% |
| skin sensitisation | - | 0.7715 | 77.15% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5934 | 59.34% |
| Estrogen receptor binding | + | 0.7590 | 75.90% |
| Androgen receptor binding | + | 0.7132 | 71.32% |
| Thyroid receptor binding | + | 0.5549 | 55.49% |
| Glucocorticoid receptor binding | + | 0.7883 | 78.83% |
| Aromatase binding | - | 0.5064 | 50.64% |
| PPAR gamma | + | 0.5772 | 57.72% |
| Honey bee toxicity | - | 0.7999 | 79.99% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9967 | 99.67% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.23% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.01% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.51% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.04% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.96% | 91.19% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.86% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.02% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.75% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.26% | 98.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.59% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.27% | 92.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.59% | 96.77% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.37% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.48% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.87% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.75% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.24% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.86% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.58% | 95.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.09% | 89.50% |
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 | 14379775 |
| LOTUS | LTS0137088 |
| wikiData | Q105115339 |