(2,10,11-Trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl) 2-methylbut-2-enoate
| Internal ID | 94a97370-af9e-43f2-a9c7-bffb40e6f8c9 |
| 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-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O8/c1-6-9(2)15(21)26-11-7-18(5,24)20-12(28-20)8-17(4,23)19(20,25)14-13(11)10(3)16(22)27-14/h6,10-14,23-25H,7-8H2,1-5H3 |
| InChI Key | NSIQFTFECCWKID-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O8 |
| Molecular Weight | 396.40 g/mol |
| Exact Mass | 396.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.22 |
| 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-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/7b21e8e0-859e-11ee-b00a-579815c03982.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-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8213 | 82.13% |
| Caco-2 | - | 0.6300 | 63.00% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5831 | 58.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8874 | 88.74% |
| OATP1B3 inhibitior | + | 0.9305 | 93.05% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6268 | 62.68% |
| P-glycoprotein inhibitior | - | 0.6513 | 65.13% |
| P-glycoprotein substrate | - | 0.5701 | 57.01% |
| CYP3A4 substrate | + | 0.6524 | 65.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8961 | 89.61% |
| CYP3A4 inhibition | - | 0.6368 | 63.68% |
| CYP2C9 inhibition | - | 0.8245 | 82.45% |
| CYP2C19 inhibition | - | 0.8328 | 83.28% |
| CYP2D6 inhibition | - | 0.9346 | 93.46% |
| CYP1A2 inhibition | - | 0.8541 | 85.41% |
| CYP2C8 inhibition | - | 0.8250 | 82.50% |
| CYP inhibitory promiscuity | - | 0.9416 | 94.16% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5244 | 52.44% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.9426 | 94.26% |
| Skin irritation | - | 0.6381 | 63.81% |
| Skin corrosion | - | 0.9113 | 91.13% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6427 | 64.27% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8076 | 80.76% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.6917 | 69.17% |
| Acute Oral Toxicity (c) | I | 0.3353 | 33.53% |
| Estrogen receptor binding | + | 0.8466 | 84.66% |
| Androgen receptor binding | + | 0.7063 | 70.63% |
| Thyroid receptor binding | + | 0.7108 | 71.08% |
| Glucocorticoid receptor binding | + | 0.6471 | 64.71% |
| Aromatase binding | + | 0.6417 | 64.17% |
| PPAR gamma | + | 0.5644 | 56.44% |
| Honey bee toxicity | - | 0.6881 | 68.81% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9077 | 90.77% |
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 | 98.26% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.69% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.93% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.74% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.28% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.14% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.02% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.28% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.69% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.46% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.26% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.08% | 95.56% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 82.23% | 95.92% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.55% | 97.14% |
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 | 162968933 |
| LOTUS | LTS0054555 |
| wikiData | Q105185076 |