(4S)-5,5-dimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
| Internal ID | ecd9ea3d-e1cc-496a-aa07-8b28665207b4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | (4S)-5,5-dimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one |
| SMILES (Canonical) | CC(CCC1C(=CC(=O)CC1(C)C)COC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | C[C@H](CC[C@@H]1C(=CC(=O)CC1(C)C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| InChI | InChI=1S/C25H42O13/c1-11(36-24-22(34)20(32)18(30)16(9-27)38-24)4-5-14-12(6-13(28)7-25(14,2)3)10-35-23-21(33)19(31)17(29)15(8-26)37-23/h6,11,14-24,26-27,29-34H,4-5,7-10H2,1-3H3/t11-,14-,15-,16-,17-,18-,19+,20+,21-,22-,23-,24-/m1/s1 |
| InChI Key | KVLCNNKJJIMZBJ-PDVSZKFDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H42O13 |
| Molecular Weight | 550.60 g/mol |
| Exact Mass | 550.26254139 g/mol |
| Topological Polar Surface Area (TPSA) | 216.00 Ų |
| XlogP | -2.50 |
| There are no found synonyms. |
![2D Structure of (4S)-5,5-dimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/b0358a60-8608-11ee-8b6f-c517df51f23c.jpg "2D Structure of (4S)-5,5-dimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-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 | 98.98% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.72% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.32% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.25% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.63% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.03% | 97.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 89.89% | 94.45% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.20% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.77% | 95.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 86.74% | 94.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.09% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.42% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.16% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.19% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.56% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.48% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.10% | 95.89% |
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.
| Allium obliquum |
| PubChem | 163078291 |
| LOTUS | LTS0085562 |
| wikiData | Q105146584 |