[(2'R,4R,4aS,5'S,8S,8aR)-2'-acetyloxy-4-(chloromethyl)-5'-(furan-3-yl)-4,6-dihydroxy-7-methyl-5-oxospiro[1,2,3,8a-tetrahydronaphthalene-8,3'-oxolane]-4a-yl]methyl acetate
| Internal ID | c67e4b79-c6b7-41f4-b8f7-29e4fc2ce526 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [(2'R,4R,4aS,5'S,8S,8aR)-2'-acetyloxy-4-(chloromethyl)-5'-(furan-3-yl)-4,6-dihydroxy-7-methyl-5-oxospiro[1,2,3,8a-tetrahydronaphthalene-8,3'-oxolane]-4a-yl]methyl acetate |
| SMILES (Canonical) | CC1=C(C(=O)C2(C(C13CC(OC3OC(=O)C)C4=COC=C4)CCCC2(CCl)O)COC(=O)C)O |
| SMILES (Isomeric) | CC1=C(C(=O)[C@@]2([C@@H]([C@@]13C[C@H](O[C@@H]3OC(=O)C)C4=COC=C4)CCC[C@@]2(CCl)O)COC(=O)C)O |
| InChI | InChI=1S/C24H29ClO9/c1-13-19(28)20(29)24(12-32-14(2)26)18(5-4-7-22(24,30)11-25)23(13)9-17(16-6-8-31-10-16)34-21(23)33-15(3)27/h6,8,10,17-18,21,28,30H,4-5,7,9,11-12H2,1-3H3/t17-,18+,21-,22-,23+,24-/m0/s1 |
| InChI Key | KPNUSXYEBKSOIF-QJTPNWFNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H29ClO9 |
| Molecular Weight | 496.90 g/mol |
| Exact Mass | 496.1500102 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of [(2'R,4R,4aS,5'S,8S,8aR)-2'-acetyloxy-4-(chloromethyl)-5'-(furan-3-yl)-4,6-dihydroxy-7-methyl-5-oxospiro[1,2,3,8a-tetrahydronaphthalene-8,3'-oxolane]-4a-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/84122c10-8190-11ee-9562-0fa18cac76f8.jpg "2D Structure of [(2'R,4R,4aS,5'S,8S,8aR)-2'-acetyloxy-4-(chloromethyl)-5'-(furan-3-yl)-4,6-dihydroxy-7-methyl-5-oxospiro[1,2,3,8a-tetrahydronaphthalene-8,3'-oxolane]-4a-yl]methyl acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.24% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.82% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.23% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.78% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.39% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.65% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.63% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.79% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.35% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.22% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.94% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.12% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.73% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.12% | 92.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.17% | 90.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.08% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.39% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.30% | 99.23% |
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.
| Teucrium polium |
| PubChem | 163082042 |
| LOTUS | LTS0072839 |
| wikiData | Q105144298 |