methyl (1R,4S,5S,6S,8R,11R,13R)-5-[2-(furan-3-yl)ethyl]-6-hydroxy-4-methyl-7-oxatetracyclo[6.4.1.01,11.05,13]tridec-9-ene-11-carboxylate
| Internal ID | d712f5dc-320a-4fb1-9f19-ba21c9ec27a9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | methyl (1R,4S,5S,6S,8R,11R,13R)-5-[2-(furan-3-yl)ethyl]-6-hydroxy-4-methyl-7-oxatetracyclo[6.4.1.01,11.05,13]tridec-9-ene-11-carboxylate |
| SMILES (Canonical) | CC1CCC23CC2(C=CC4C3C1(C(O4)O)CCC5=COC=C5)C(=O)OC |
| SMILES (Isomeric) | C[C@H]1CC[C@]23C[C@]2(C=C[C@@H]4[C@H]3[C@]1([C@H](O4)O)CCC5=COC=C5)C(=O)OC |
| InChI | InChI=1S/C21H26O5/c1-13-3-7-19-12-20(19,17(22)24-2)8-5-15-16(19)21(13,18(23)26-15)9-4-14-6-10-25-11-14/h5-6,8,10-11,13,15-16,18,23H,3-4,7,9,12H2,1-2H3/t13-,15+,16+,18-,19+,20+,21-/m0/s1 |
| InChI Key | BRSFRAPHIHWJKB-ARWYLSQWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O5 |
| Molecular Weight | 358.40 g/mol |
| Exact Mass | 358.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 68.90 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of methyl (1R,4S,5S,6S,8R,11R,13R)-5-[2-(furan-3-yl)ethyl]-6-hydroxy-4-methyl-7-oxatetracyclo[6.4.1.01,11.05,13]tridec-9-ene-11-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/0579e340-85b8-11ee-a4c7-2986d6fc6e28.jpg "2D Structure of methyl (1R,4S,5S,6S,8R,11R,13R)-5-[2-(furan-3-yl)ethyl]-6-hydroxy-4-methyl-7-oxatetracyclo[6.4.1.01,11.05,13]tridec-9-ene-11-carboxylate")
| 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 | 97.81% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.42% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.65% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.53% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.00% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.98% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.96% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.91% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.47% | 90.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.73% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.50% | 90.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.77% | 94.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.42% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.30% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.83% | 90.71% |
| CHEMBL1859 | O95180 | Voltage-gated T-type calcium channel alpha-1H subunit | 80.76% | 98.57% |
| CHEMBL5028 | O14672 | ADAM10 | 80.55% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.54% | 100.00% |
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.
| Dodonaea viscosa |
| PubChem | 162967872 |
| LOTUS | LTS0151141 |
| wikiData | Q104944979 |