(3S,3aR,5R,8S,8aS)-8-hydroxy-8-(hydroxymethyl)-3-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one
| Internal ID | dd9da9ad-5ddd-46ce-a481-6d3c1207e453 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | (3S,3aR,5R,8S,8aS)-8-hydroxy-8-(hydroxymethyl)-3-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H36O9/c1-10-12-6-11(4-5-21(28,9-23)13(12)7-14(10)24)20(2,3)30-19-18(27)17(26)16(25)15(8-22)29-19/h10-13,15-19,22-23,25-28H,4-9H2,1-3H3/t10-,11+,12-,13-,15+,16+,17-,18+,19-,21+/m0/s1 |
| InChI Key | KWDNQVRRYNIDTM-VKAANZDISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H36O9 |
| Molecular Weight | 432.50 g/mol |
| Exact Mass | 432.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | -1.30 |
| There are no found synonyms. |
![2D Structure of (3S,3aR,5R,8S,8aS)-8-hydroxy-8-(hydroxymethyl)-3-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/6b4389c0-85a8-11ee-8bba-3f861d34fb7c.jpg "2D Structure of (3S,3aR,5R,8S,8aS)-8-hydroxy-8-(hydroxymethyl)-3-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,3,3a,4,5,6,7,8a-octahydroazulen-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.14% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.97% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.08% | 97.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 93.08% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.37% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.89% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.53% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.47% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.15% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.73% | 97.79% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.50% | 96.77% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.02% | 86.92% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.78% | 96.61% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.88% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.81% | 89.00% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.68% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.51% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.55% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.42% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.08% | 94.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.00% | 93.04% |
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.
| Atractylodes lancea |
| PubChem | 11826179 |
| LOTUS | LTS0121981 |
| wikiData | Q105146875 |