(3aS,5R,6aR,9aR,9bS)-3,6,9-trimethylidene-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
| Internal ID | ed11349d-c4f8-4316-b4e9-5cc4634a266d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | (3aS,5R,6aR,9aR,9bS)-3,6,9-trimethylidene-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one |
| SMILES (Canonical) | C=C1CCC2C1C3C(CC(C2=C)OC4C(C(C(C(O4)CO)O)O)O)C(=C)C(=O)O3 |
| SMILES (Isomeric) | C=C1CC[C@@H]2[C@H]1[C@@H]3[C@@H](C[C@H](C2=C)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)C(=C)C(=O)O3 |
| InChI | InChI=1S/C21H28O8/c1-8-4-5-11-9(2)13(6-12-10(3)20(26)29-19(12)15(8)11)27-21-18(25)17(24)16(23)14(7-22)28-21/h11-19,21-25H,1-7H2/t11-,12-,13+,14-,15-,16-,17+,18-,19-,21-/m0/s1 |
| InChI Key | NFPFDUCKBQMYPB-MZHAYMPMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O8 |
| Molecular Weight | 408.40 g/mol |
| Exact Mass | 408.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of (3aS,5R,6aR,9aR,9bS)-3,6,9-trimethylidene-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/1c0a28c0-864c-11ee-b3bf-074e88890101.jpg "2D Structure of (3aS,5R,6aR,9aR,9bS)-3,6,9-trimethylidene-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.09% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.87% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.15% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.82% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.72% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.45% | 86.92% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.15% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.58% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.38% | 92.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.11% | 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.
| Ixeris repens |
| PubChem | 162963226 |
| LOTUS | LTS0058040 |
| wikiData | Q105178608 |