[(1S,2R,5R,6R,8R,10S,13S,14R)-2,13,14-trihydroxy-13-(hydroxymethyl)-10-methoxy-1-methyl-9,11-dioxatetracyclo[6.4.1.16,10.02,6]tetradecan-5-yl]methyl benzoate
| Internal ID | 35adf263-f295-4bbe-a04f-df5c36002e74 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1S,2R,5R,6R,8R,10S,13S,14R)-2,13,14-trihydroxy-13-(hydroxymethyl)-10-methoxy-1-methyl-9,11-dioxatetracyclo[6.4.1.16,10.02,6]tetradecan-5-yl]methyl benzoate |
| SMILES (Canonical) | CC12COC3(C(C4(C1(CCC4COC(=O)C5=CC=CC=C5)O)CC(C2(CO)O)O3)O)OC |
| SMILES (Isomeric) | C[C@]12CO[C@]3([C@@H]([C@@]4([C@@]1(CC[C@H]4COC(=O)C5=CC=CC=C5)O)C[C@H]([C@]2(CO)O)O3)O)OC |
| InChI | InChI=1S/C23H30O9/c1-19-13-31-23(29-2)18(26)20(10-16(32-23)21(19,27)12-24)15(8-9-22(19,20)28)11-30-17(25)14-6-4-3-5-7-14/h3-7,15-16,18,24,26-28H,8-13H2,1-2H3/t15-,16+,18+,19+,20+,21-,22-,23-/m0/s1 |
| InChI Key | XRNAKPZSMCAUJS-ALLVMNTMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H30O9 |
| Molecular Weight | 450.50 g/mol |
| Exact Mass | 450.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,5R,6R,8R,10S,13S,14R)-2,13,14-trihydroxy-13-(hydroxymethyl)-10-methoxy-1-methyl-9,11-dioxatetracyclo[6.4.1.16,10.02,6]tetradecan-5-yl]methyl benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/f4cd7aa0-84b0-11ee-91ff-2f896355c9f8.jpg "2D Structure of [(1S,2R,5R,6R,8R,10S,13S,14R)-2,13,14-trihydroxy-13-(hydroxymethyl)-10-methoxy-1-methyl-9,11-dioxatetracyclo[6.4.1.16,10.02,6]tetradecan-5-yl]methyl benzoate")
| 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 | 97.10% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 96.02% | 89.76% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.89% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.73% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.52% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.00% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.88% | 95.93% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.59% | 91.49% |
| CHEMBL5028 | O14672 | ADAM10 | 88.51% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.27% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.07% | 97.25% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.72% | 94.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.11% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.67% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.23% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.17% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.94% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.66% | 100.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.65% | 83.00% |
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.
| Illicium parvifolium subsp. oligandrum |
| PubChem | 163018844 |
| LOTUS | LTS0130582 |
| wikiData | Q105340604 |