[(1R,2R,4S,5R,6S,9S,10R,11S,13S)-2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylbutanoate
| Internal ID | db5afd3b-7c1d-4528-95db-eb45b9835c39 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | [(1R,2R,4S,5R,6S,9S,10R,11S,13S)-2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O8/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/h9-14,23-25H,6-8H2,1-5H3/t9?,10-,11-,12-,13+,14-,17-,18+,19+,20+/m0/s1 |
| InChI Key | JOBAOHFOADHRSC-HELQHENCSA-N |
| Popularity | 2 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 | 0.20 |
| Atomic LogP (AlogP) | 0.30 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,4S,5R,6S,9S,10R,11S,13S)-2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/64f2e180-7e8d-11ee-ab87-d9e0ba656c72.jpg "2D Structure of [(1R,2R,4S,5R,6S,9S,10R,11S,13S)-2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6832 | 68.32% |
| Caco-2 | - | 0.6467 | 64.67% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5105 | 51.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8827 | 88.27% |
| OATP1B3 inhibitior | + | 0.8863 | 88.63% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7680 | 76.80% |
| P-glycoprotein inhibitior | - | 0.6700 | 67.00% |
| P-glycoprotein substrate | - | 0.5489 | 54.89% |
| CYP3A4 substrate | + | 0.6314 | 63.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8612 | 86.12% |
| CYP3A4 inhibition | + | 0.5346 | 53.46% |
| CYP2C9 inhibition | - | 0.8455 | 84.55% |
| CYP2C19 inhibition | - | 0.8192 | 81.92% |
| CYP2D6 inhibition | - | 0.9393 | 93.93% |
| CYP1A2 inhibition | - | 0.8594 | 85.94% |
| CYP2C8 inhibition | - | 0.7920 | 79.20% |
| CYP inhibitory promiscuity | - | 0.9608 | 96.08% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6114 | 61.14% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9509 | 95.09% |
| Skin irritation | - | 0.6958 | 69.58% |
| Skin corrosion | - | 0.9035 | 90.35% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5200 | 52.00% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.6022 | 60.22% |
| skin sensitisation | - | 0.8485 | 84.85% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7287 | 72.87% |
| Acute Oral Toxicity (c) | III | 0.3900 | 39.00% |
| Estrogen receptor binding | + | 0.8840 | 88.40% |
| Androgen receptor binding | + | 0.7400 | 74.00% |
| Thyroid receptor binding | + | 0.6454 | 64.54% |
| Glucocorticoid receptor binding | + | 0.7279 | 72.79% |
| Aromatase binding | + | 0.6556 | 65.56% |
| PPAR gamma | + | 0.5877 | 58.77% |
| Honey bee toxicity | - | 0.8101 | 81.01% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5750 | 57.50% |
| Fish aquatic toxicity | + | 0.8132 | 81.32% |
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 | 98.25% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.83% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.81% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.17% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.14% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.07% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.81% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.27% | 96.61% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.06% | 96.47% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.78% | 85.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.53% | 97.79% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.34% | 98.03% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.08% | 94.66% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.90% | 90.08% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.79% | 97.28% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.01% | 99.23% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.94% | 95.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.66% | 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 | 162872635 |
| LOTUS | LTS0047293 |
| wikiData | Q105132219 |