[(1R,3S,4R,7R,8R,10S,11R,12S)-3,7-dihydroxy-11-(3-methoxy-3-oxoprop-1-en-2-yl)-8-methyl-2-oxatricyclo[6.3.1.04,12]dodecan-10-yl] 2-(hydroxymethyl)prop-2-enoate
| Internal ID | b544bff3-31e9-4ee2-9f5f-781f2eec6274 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1R,3S,4R,7R,8R,10S,11R,12S)-3,7-dihydroxy-11-(3-methoxy-3-oxoprop-1-en-2-yl)-8-methyl-2-oxatricyclo[6.3.1.04,12]dodecan-10-yl] 2-(hydroxymethyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O8/c1-9(8-21)17(23)27-12-7-20(3)13(22)6-5-11-15(20)16(28-19(11)25)14(12)10(2)18(24)26-4/h11-16,19,21-22,25H,1-2,5-8H2,3-4H3/t11-,12+,13-,14-,15-,16+,19+,20+/m1/s1 |
| InChI Key | XMGJMAXQRQINRK-DUKGFYTGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H28O8 |
| Molecular Weight | 396.40 g/mol |
| Exact Mass | 396.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of [(1R,3S,4R,7R,8R,10S,11R,12S)-3,7-dihydroxy-11-(3-methoxy-3-oxoprop-1-en-2-yl)-8-methyl-2-oxatricyclo[6.3.1.04,12]dodecan-10-yl] 2-(hydroxymethyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/4fe9b730-84f1-11ee-b4a2-63af41d50624.jpg "2D Structure of [(1R,3S,4R,7R,8R,10S,11R,12S)-3,7-dihydroxy-11-(3-methoxy-3-oxoprop-1-en-2-yl)-8-methyl-2-oxatricyclo[6.3.1.04,12]dodecan-10-yl] 2-(hydroxymethyl)prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 98.23% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.01% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.19% | 90.17% |
| CHEMBL5028 | O14672 | ADAM10 | 88.95% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.51% | 91.19% |
| CHEMBL204 | P00734 | Thrombin | 88.50% | 96.01% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.30% | 99.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.30% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.21% | 94.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.16% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.08% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.67% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.54% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.35% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.20% | 95.93% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.81% | 95.83% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.27% | 83.82% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.13% | 92.88% |
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.
To see more specific details click the taxa you are interested in.
| Onopordum illyricum |
| PubChem | 162859424 |
| LOTUS | LTS0212197 |
| wikiData | Q105330771 |