(3S,3aR,4R,6aR,8S,9S,9aR,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
| Internal ID | 5833587b-0073-4fc3-9d76-26fe52d48b89 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | (3S,3aR,4R,6aR,8S,9S,9aR,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O9/c1-7-4-11(23)15-9(3)20(27)30-19(15)14-8(2)12(5-10(7)14)28-21-18(26)17(25)16(24)13(6-22)29-21/h8-19,21-26H,1,4-6H2,2-3H3/t8-,9+,10+,11-,12+,13-,14+,15-,16-,17+,18-,19-,21-/m1/s1 |
| InChI Key | FHJCIEPIVAMXRP-JSBOQLKZSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C21H32O9 |
| Molecular Weight | 428.50 g/mol |
| Exact Mass | 428.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | -0.40 |
| DTXSID301103161 |
| (3S,3aR,4R,6aR,8S,9S,9aR,9bR)-8-(beta-D-Glucopyranosyloxy)decahydro-4-hydroxy-3,9-dimethyl-6-methyleneazuleno[4,5-b]furan-2(3H)-one |
| 93395-32-5 |
![2D Structure of (3S,3aR,4R,6aR,8S,9S,9aR,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/7e5b6680-85a1-11ee-8ce7-95f60a9e8592.jpg "2D Structure of (3S,3aR,4R,6aR,8S,9S,9aR,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.04% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.04% | 91.11% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 95.22% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.64% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.42% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.79% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.59% | 86.92% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.38% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.78% | 97.25% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.15% | 95.83% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.82% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.94% | 97.79% |
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.
| Crepis capillaris |
| Crepis mollis |
| Crepis pyrenaica |
| PubChem | 101930398 |
| LOTUS | LTS0077579 |
| wikiData | Q104995288 |