(2,11,12-Trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl) propanoate
| Internal ID | 586244b9-c6e2-46d3-8352-f24d1c27d816 |
| 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) propanoate |
| SMILES (Canonical) | CCC(=O)OC1CC(C23C(C4C1C(C(=O)O4)C)C(C(C2O3)O)(C)O)(C)O |
| SMILES (Isomeric) | CCC(=O)OC1CC(C23C(C4C1C(C(=O)O4)C)C(C(C2O3)O)(C)O)(C)O |
| InChI | InChI=1S/C18H26O8/c1-5-9(19)24-8-6-16(3,22)18-12(11-10(8)7(2)15(21)25-11)17(4,23)13(20)14(18)26-18/h7-8,10-14,20,22-23H,5-6H2,1-4H3 |
| InChI Key | QCMNJCXZZRZEAT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H26O8 |
| Molecular Weight | 370.40 g/mol |
| Exact Mass | 370.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -0.48 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| 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) propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/5ee34b10-8549-11ee-b881-cdaf2b73c8d5.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) propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8709 | 87.09% |
| Caco-2 | - | 0.6958 | 69.58% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5572 | 55.72% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.9048 | 90.48% |
| OATP1B3 inhibitior | + | 0.8934 | 89.34% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8034 | 80.34% |
| P-glycoprotein inhibitior | - | 0.7714 | 77.14% |
| P-glycoprotein substrate | - | 0.5235 | 52.35% |
| CYP3A4 substrate | + | 0.6496 | 64.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8565 | 85.65% |
| CYP3A4 inhibition | - | 0.6172 | 61.72% |
| CYP2C9 inhibition | - | 0.8908 | 89.08% |
| CYP2C19 inhibition | - | 0.8260 | 82.60% |
| CYP2D6 inhibition | - | 0.9468 | 94.68% |
| CYP1A2 inhibition | - | 0.8521 | 85.21% |
| CYP2C8 inhibition | - | 0.7609 | 76.09% |
| CYP inhibitory promiscuity | - | 0.9780 | 97.80% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5927 | 59.27% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.9559 | 95.59% |
| Skin irritation | - | 0.6950 | 69.50% |
| Skin corrosion | - | 0.8932 | 89.32% |
| Ames mutagenesis | - | 0.6554 | 65.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5054 | 50.54% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5522 | 55.22% |
| skin sensitisation | - | 0.8136 | 81.36% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.4602 | 46.02% |
| Acute Oral Toxicity (c) | III | 0.4686 | 46.86% |
| Estrogen receptor binding | + | 0.7981 | 79.81% |
| Androgen receptor binding | + | 0.6134 | 61.34% |
| Thyroid receptor binding | + | 0.6654 | 66.54% |
| Glucocorticoid receptor binding | + | 0.5513 | 55.13% |
| Aromatase binding | + | 0.5283 | 52.83% |
| PPAR gamma | + | 0.5682 | 56.82% |
| Honey bee toxicity | - | 0.7985 | 79.85% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5950 | 59.50% |
| Fish aquatic toxicity | + | 0.8044 | 80.44% |
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 | 96.94% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.97% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.00% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.42% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.54% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.36% | 90.17% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.93% | 93.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.19% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.45% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.42% | 94.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.34% | 97.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.19% | 92.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.08% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.02% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162950504 |
| LOTUS | LTS0261964 |
| wikiData | Q105218337 |