(14-Hydroxy-3,12-dimethyl-7-methylidene-8-oxo-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradecan-5-yl) 2-methylbut-2-enoate
| Internal ID | 99ac43f1-3bed-451f-948e-0d68bdef3f34 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | (14-hydroxy-3,12-dimethyl-7-methylidene-8-oxo-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradecan-5-yl) 2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC2(C3(O2)C(CC(C3C4C1C(=C)C(=O)O4)C)O)C |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1CC2(C3(O2)C(CC(C3C4C1C(=C)C(=O)O4)C)O)C |
| InChI | InChI=1S/C20H26O6/c1-6-9(2)17(22)24-12-8-19(5)20(26-19)13(21)7-10(3)15(20)16-14(12)11(4)18(23)25-16/h6,10,12-16,21H,4,7-8H2,1-3,5H3 |
| InChI Key | ASHIEWJAGAFNCG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O6 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 85.40 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.91 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (14-Hydroxy-3,12-dimethyl-7-methylidene-8-oxo-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradecan-5-yl) 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/bf342dc0-83d5-11ee-81d8-65ead6b0d297.jpg "2D Structure of (14-Hydroxy-3,12-dimethyl-7-methylidene-8-oxo-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradecan-5-yl) 2-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9589 | 95.89% |
| Caco-2 | + | 0.5222 | 52.22% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5293 | 52.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8786 | 87.86% |
| OATP1B3 inhibitior | + | 0.8830 | 88.30% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7067 | 70.67% |
| P-glycoprotein inhibitior | - | 0.6252 | 62.52% |
| P-glycoprotein substrate | - | 0.6254 | 62.54% |
| CYP3A4 substrate | + | 0.6677 | 66.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8701 | 87.01% |
| CYP3A4 inhibition | + | 0.5329 | 53.29% |
| CYP2C9 inhibition | - | 0.8328 | 83.28% |
| CYP2C19 inhibition | - | 0.8175 | 81.75% |
| CYP2D6 inhibition | - | 0.9431 | 94.31% |
| CYP1A2 inhibition | - | 0.7313 | 73.13% |
| CYP2C8 inhibition | - | 0.6929 | 69.29% |
| CYP inhibitory promiscuity | - | 0.9390 | 93.90% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4661 | 46.61% |
| Eye corrosion | - | 0.9795 | 97.95% |
| Eye irritation | - | 0.9250 | 92.50% |
| Skin irritation | - | 0.6146 | 61.46% |
| Skin corrosion | - | 0.9091 | 90.91% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5507 | 55.07% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | - | 0.7225 | 72.25% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.8486 | 84.86% |
| Acute Oral Toxicity (c) | II | 0.3703 | 37.03% |
| Estrogen receptor binding | + | 0.8292 | 82.92% |
| Androgen receptor binding | + | 0.6710 | 67.10% |
| Thyroid receptor binding | + | 0.6863 | 68.63% |
| Glucocorticoid receptor binding | + | 0.7049 | 70.49% |
| Aromatase binding | + | 0.5523 | 55.23% |
| PPAR gamma | + | 0.6692 | 66.92% |
| Honey bee toxicity | - | 0.6041 | 60.41% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9520 | 95.20% |
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 | 97.61% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.74% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.56% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.22% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.17% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.46% | 91.07% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.17% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.06% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.58% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.52% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.41% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.22% | 91.19% |
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 | 162978058 |
| LOTUS | LTS0087392 |
| wikiData | Q104917834 |