[(4S,8R,9S,9bS)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2S)-3-chloro-2-hydroxy-2-methylpropanoate
| Internal ID | 2b9e8830-95a5-446c-9da5-dc143bb322fb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | [(4S,8R,9S,9bS)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2S)-3-chloro-2-hydroxy-2-methylpropanoate |
| SMILES (Canonical) | CC(CCl)(C(=O)OC1CC(=C)C2CC(C(C2C3C1C(=C)C(=O)O3)(CCl)O)O)O |
| SMILES (Isomeric) | C[C@@](CCl)(C(=O)O[C@H]1CC(=C)C2C[C@H]([C@@](C2[C@@H]3C1C(=C)C(=O)O3)(CCl)O)O)O |
| InChI | InChI=1S/C19H24Cl2O7/c1-8-4-11(27-17(24)18(3,25)6-20)13-9(2)16(23)28-15(13)14-10(8)5-12(22)19(14,26)7-21/h10-15,22,25-26H,1-2,4-7H2,3H3/t10?,11-,12+,13?,14?,15-,18+,19+/m0/s1 |
| InChI Key | NUVAJKJDTZTFLK-NDRINEROSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H24Cl2O7 |
| Molecular Weight | 435.30 g/mol |
| Exact Mass | 434.0899085 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 0.80 |
| C09359 |
| AC1L9CDZ |
![2D Structure of [(4S,8R,9S,9bS)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2S)-3-chloro-2-hydroxy-2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/17e0e860-8540-11ee-9e3a-e5d9c96819fc.jpg "2D Structure of [(4S,8R,9S,9bS)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2S)-3-chloro-2-hydroxy-2-methylpropanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.64% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.42% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.67% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.15% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.10% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.43% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.42% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.59% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.59% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.51% | 97.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.37% | 89.34% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.76% | 97.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.52% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.70% | 96.77% |
| CHEMBL5028 | O14672 | ADAM10 | 80.52% | 97.50% |
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.
| PubChem | 118701337 |
| LOTUS | LTS0194877 |
| wikiData | Q104252621 |