[(3S,3aR,4S,6aR,8S,9S,9aS,9bS)-9-(chloromethyl)-8,9-dihydroxy-6-methylidene-3-(2-methylpropyl)-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate
| Internal ID | 77257562-e20f-4c1a-aeb0-5685f91d7d4d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | [(3S,3aR,4S,6aR,8S,9S,9aS,9bS)-9-(chloromethyl)-8,9-dihydroxy-6-methylidene-3-(2-methylpropyl)-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H31ClO7/c1-10(2)5-14-17-15(29-20(26)12(4)8-24)6-11(3)13-7-16(25)22(28,9-23)18(13)19(17)30-21(14)27/h10,13-19,24-25,28H,3-9H2,1-2H3/t13-,14-,15-,16-,17+,18-,19-,22+/m0/s1 |
| InChI Key | WYZJBFDJUPUJOF-ZJHZRWQISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H31ClO7 |
| Molecular Weight | 442.90 g/mol |
| Exact Mass | 442.1758310 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of [(3S,3aR,4S,6aR,8S,9S,9aS,9bS)-9-(chloromethyl)-8,9-dihydroxy-6-methylidene-3-(2-methylpropyl)-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/e645a4e0-85e2-11ee-8e28-49a07756b548.jpg "2D Structure of [(3S,3aR,4S,6aR,8S,9S,9aS,9bS)-9-(chloromethyl)-8,9-dihydroxy-6-methylidene-3-(2-methylpropyl)-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate")
| 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 | 95.54% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.59% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.50% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.15% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.33% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.75% | 93.67% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.11% | 96.38% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.97% | 90.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.86% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.85% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.30% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.33% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.84% | 89.34% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.54% | 98.75% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.25% | 96.90% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.24% | 90.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.23% | 96.47% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.14% | 85.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.13% | 97.14% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.67% | 94.97% |
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.
| Centaurea scoparia |
| PubChem | 15786264 |
| LOTUS | LTS0074880 |
| wikiData | Q105322828 |