(3R,6R)-6-[(5S)-5,8-dihydroxy-7-methyl-3-methylideneoct-6-enyl]-3-ethoxy-7,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one
| Internal ID | fc8c5013-d89c-4ad6-afbc-9954c212267c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (3R,6R)-6-[(5S)-5,8-dihydroxy-7-methyl-3-methylideneoct-6-enyl]-3-ethoxy-7,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O5/c1-6-26-21-18-10-9-16(22(4,5)19(18)20(25)27-21)8-7-14(2)11-17(24)12-15(3)13-23/h12,16-17,21,23-24H,2,6-11,13H2,1,3-5H3/t16-,17+,21-/m1/s1 |
| InChI Key | WSTZCZXQAUKZAM-LLGFUMIMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H34O5 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of (3R,6R)-6-[(5S)-5,8-dihydroxy-7-methyl-3-methylideneoct-6-enyl]-3-ethoxy-7,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/f49f5730-8659-11ee-9543-6389b527c7bb.jpg "2D Structure of (3R,6R)-6-[(5S)-5,8-dihydroxy-7-methyl-3-methylideneoct-6-enyl]-3-ethoxy-7,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.25% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.89% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.45% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.08% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.68% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.93% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.72% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.68% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.98% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.79% | 95.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.50% | 97.29% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.83% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.21% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.55% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.08% | 95.89% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 82.29% | 80.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.70% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.96% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.80% | 92.62% |
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.
| There are no matching plants. |
| PubChem | 162935154 |
| LOTUS | LTS0136790 |
| wikiData | Q105312122 |