3-(Hydroxymethyl)-5,5-dimethyl-4-[3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]cyclohex-2-en-1-one
| Internal ID | c0b33842-05e5-4276-ad2b-f56671ef5e4a |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | 3-(hydroxymethyl)-5,5-dimethyl-4-[3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]cyclohex-2-en-1-one |
| SMILES (Canonical) | CC(CCC1C(=CC(=O)CC1(C)C)CO)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O |
| SMILES (Isomeric) | CC(CCC1C(=CC(=O)CC1(C)C)CO)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O |
| InChI | InChI=1S/C25H42O13/c1-11(4-5-14-12(8-26)6-13(28)7-25(14,2)3)36-24-22(34)20(32)18(30)16(38-24)10-35-23-21(33)19(31)17(29)15(9-27)37-23/h6,11,14-24,26-27,29-34H,4-5,7-10H2,1-3H3 |
| InChI Key | SMOPBNVVMHQRMR-UHFFFAOYSA-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 | -3.10 |
| There are no found synonyms. |
![2D Structure of 3-(Hydroxymethyl)-5,5-dimethyl-4-[3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]cyclohex-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/50b2bfe0-8615-11ee-ab33-b95acf55af2f.jpg "2D Structure of 3-(Hydroxymethyl)-5,5-dimethyl-4-[3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]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 | 99.20% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.77% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.73% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.62% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.45% | 97.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 90.16% | 94.45% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.77% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.14% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.08% | 96.61% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.99% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.94% | 95.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.57% | 94.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.56% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.90% | 94.73% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.39% | 83.57% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.71% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.84% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.74% | 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.
| Ornithogalum umbellatum |
| PubChem | 162896711 |
| LOTUS | LTS0095078 |
| wikiData | Q105256067 |