(2,10,11-Trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl) 2-methylpropanoate
| Internal ID | c10da8d4-d08a-4ba6-89a3-e43304d95ccf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | (2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl) 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H28O8/c1-8(2)14(20)25-10-6-17(5,23)19-11(27-19)7-16(4,22)18(19,24)13-12(10)9(3)15(21)26-13/h8-13,22-24H,6-7H2,1-5H3 |
| InChI Key | OCMWZBCBPJGXPK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H28O8 |
| Molecular Weight | 384.40 g/mol |
| Exact Mass | 384.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | -0.09 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (2,10,11-Trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl) 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/196fc210-8269-11ee-994e-930f5c7fa2e6.jpg "2D Structure of (2,10,11-Trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl) 2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6556 | 65.56% |
| Caco-2 | - | 0.6538 | 65.38% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5903 | 59.03% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.9102 | 91.02% |
| OATP1B3 inhibitior | + | 0.9239 | 92.39% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8867 | 88.67% |
| P-glycoprotein inhibitior | - | 0.7002 | 70.02% |
| P-glycoprotein substrate | - | 0.6380 | 63.80% |
| CYP3A4 substrate | + | 0.6371 | 63.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8612 | 86.12% |
| CYP3A4 inhibition | - | 0.5680 | 56.80% |
| CYP2C9 inhibition | - | 0.8621 | 86.21% |
| CYP2C19 inhibition | - | 0.8494 | 84.94% |
| CYP2D6 inhibition | - | 0.9330 | 93.30% |
| CYP1A2 inhibition | - | 0.8732 | 87.32% |
| CYP2C8 inhibition | - | 0.8584 | 85.84% |
| CYP inhibitory promiscuity | - | 0.9767 | 97.67% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5850 | 58.50% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.9241 | 92.41% |
| Skin irritation | - | 0.7146 | 71.46% |
| Skin corrosion | - | 0.8950 | 89.50% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5241 | 52.41% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8347 | 83.47% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.4926 | 49.26% |
| Acute Oral Toxicity (c) | III | 0.4065 | 40.65% |
| Estrogen receptor binding | + | 0.9155 | 91.55% |
| Androgen receptor binding | + | 0.7260 | 72.60% |
| Thyroid receptor binding | + | 0.7220 | 72.20% |
| Glucocorticoid receptor binding | + | 0.6981 | 69.81% |
| Aromatase binding | + | 0.6606 | 66.06% |
| PPAR gamma | + | 0.6472 | 64.72% |
| Honey bee toxicity | - | 0.7490 | 74.90% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8031 | 80.31% |
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 | 97.75% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.29% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.95% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.14% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.57% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.93% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.86% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.73% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.49% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.35% | 96.47% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.99% | 95.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.07% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.76% | 90.08% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.84% | 98.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.66% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.17% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.77% | 95.56% |
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 | 162998147 |
| LOTUS | LTS0249334 |
| wikiData | Q105189459 |