(2,11,12-Trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl) 3-methylbutanoate
| Internal ID | ebc36dec-9474-4a9a-a881-21d32ffde0c2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | (2,11,12-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl) 3-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O8/c1-8(2)6-11(21)26-10-7-18(4,24)20-14(13-12(10)9(3)17(23)27-13)19(5,25)15(22)16(20)28-20/h8-10,12-16,22,24-25H,6-7H2,1-5H3 |
| InChI Key | PWSUYVPATIVWCL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O8 |
| Molecular Weight | 398.40 g/mol |
| Exact Mass | 398.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.16 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (2,11,12-Trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl) 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/63150e70-8747-11ee-a147-5bf32a94642c.jpg "2D Structure of (2,11,12-Trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl) 3-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8320 | 83.20% |
| Caco-2 | - | 0.7342 | 73.42% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6512 | 65.12% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.9002 | 90.02% |
| OATP1B3 inhibitior | + | 0.9101 | 91.01% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7960 | 79.60% |
| P-glycoprotein inhibitior | - | 0.7247 | 72.47% |
| P-glycoprotein substrate | + | 0.5135 | 51.35% |
| CYP3A4 substrate | + | 0.6521 | 65.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8565 | 85.65% |
| CYP3A4 inhibition | - | 0.7001 | 70.01% |
| CYP2C9 inhibition | - | 0.8861 | 88.61% |
| CYP2C19 inhibition | - | 0.8444 | 84.44% |
| CYP2D6 inhibition | - | 0.9410 | 94.10% |
| CYP1A2 inhibition | - | 0.8777 | 87.77% |
| CYP2C8 inhibition | - | 0.8418 | 84.18% |
| CYP inhibitory promiscuity | - | 0.9806 | 98.06% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5891 | 58.91% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.9482 | 94.82% |
| Skin irritation | - | 0.7147 | 71.47% |
| Skin corrosion | - | 0.8942 | 89.42% |
| Ames mutagenesis | - | 0.5454 | 54.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5251 | 52.51% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6701 | 67.01% |
| skin sensitisation | - | 0.7908 | 79.08% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5602 | 56.02% |
| Acute Oral Toxicity (c) | III | 0.4279 | 42.79% |
| Estrogen receptor binding | + | 0.7389 | 73.89% |
| Androgen receptor binding | + | 0.6467 | 64.67% |
| Thyroid receptor binding | + | 0.6326 | 63.26% |
| Glucocorticoid receptor binding | - | 0.5198 | 51.98% |
| Aromatase binding | - | 0.4871 | 48.71% |
| PPAR gamma | + | 0.5479 | 54.79% |
| Honey bee toxicity | - | 0.7709 | 77.09% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5050 | 50.50% |
| Fish aquatic toxicity | + | 0.8054 | 80.54% |
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 | 96.91% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.45% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.27% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.27% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.48% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.16% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.32% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.26% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.55% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.93% | 90.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.83% | 97.79% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.69% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.64% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.43% | 91.07% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.37% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14021403 |
| LOTUS | LTS0151335 |
| wikiData | Q105215978 |