[(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2,11,12-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (2R)-2-methylbutanoate
| Internal ID | 4b142e37-3731-413e-a704-09a953581dae |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | [(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2,11,12-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (2R)-2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O8/c1-6-8(2)16(22)26-10-7-18(4,24)20-13(12-11(10)9(3)17(23)27-12)19(5,25)14(21)15(20)28-20/h8-15,21,24-25H,6-7H2,1-5H3/t8-,9+,10+,11-,12+,13+,14+,15-,18-,19+,20+/m1/s1 |
| InChI Key | QOSNJOGSMDVGIL-PNXXDQMDSA-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 | 0.30 |
| Atomic LogP (AlogP) | 0.16 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2,11,12-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/28f48be0-84ed-11ee-90e0-2be92dfde493.jpg "2D Structure of [(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2,11,12-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (2R)-2-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8677 | 86.77% |
| Caco-2 | - | 0.6612 | 66.12% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5197 | 51.97% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.9056 | 90.56% |
| OATP1B3 inhibitior | + | 0.9041 | 90.41% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5856 | 58.56% |
| P-glycoprotein inhibitior | - | 0.6796 | 67.96% |
| P-glycoprotein substrate | - | 0.5491 | 54.91% |
| CYP3A4 substrate | + | 0.6433 | 64.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8565 | 85.65% |
| CYP3A4 inhibition | - | 0.6438 | 64.38% |
| CYP2C9 inhibition | - | 0.8973 | 89.73% |
| CYP2C19 inhibition | - | 0.8371 | 83.71% |
| CYP2D6 inhibition | - | 0.9457 | 94.57% |
| CYP1A2 inhibition | - | 0.8731 | 87.31% |
| CYP2C8 inhibition | - | 0.7843 | 78.43% |
| CYP inhibitory promiscuity | - | 0.9734 | 97.34% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5440 | 54.40% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.9340 | 93.40% |
| Skin irritation | - | 0.6984 | 69.84% |
| Skin corrosion | - | 0.8762 | 87.62% |
| Ames mutagenesis | - | 0.6954 | 69.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4856 | 48.56% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6201 | 62.01% |
| skin sensitisation | - | 0.8017 | 80.17% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7020 | 70.20% |
| Acute Oral Toxicity (c) | III | 0.5451 | 54.51% |
| Estrogen receptor binding | + | 0.8614 | 86.14% |
| Androgen receptor binding | + | 0.6587 | 65.87% |
| Thyroid receptor binding | + | 0.6530 | 65.30% |
| Glucocorticoid receptor binding | + | 0.6166 | 61.66% |
| Aromatase binding | + | 0.6165 | 61.65% |
| PPAR gamma | + | 0.6219 | 62.19% |
| Honey bee toxicity | - | 0.7713 | 77.13% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5050 | 50.50% |
| Fish aquatic toxicity | + | 0.6902 | 69.02% |
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 | 97.61% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.23% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.90% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.65% | 94.45% |
| CHEMBL4072 | P07858 | Cathepsin B | 91.27% | 93.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.96% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.23% | 97.09% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 86.20% | 92.68% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.71% | 97.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.68% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.43% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.77% | 95.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.56% | 97.79% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.17% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.17% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.53% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162907312 |
| LOTUS | LTS0220566 |
| wikiData | Q105225099 |