(4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carbaldehyde
| Internal ID | dd4c098a-48f5-4b09-aa1f-dbaf8cea00db |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carbaldehyde |
| SMILES (Canonical) | CC1=C(C(CC(C1)OC2C(C(C(C(O2)CO)O)O)O)(C)C)C=O |
| SMILES (Isomeric) | CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)(C)C)C=O |
| InChI | InChI=1S/C16H26O7/c1-8-4-9(5-16(2,3)10(8)6-17)22-15-14(21)13(20)12(19)11(7-18)23-15/h6,9,11-15,18-21H,4-5,7H2,1-3H3/t9-,11-,12+,13+,14-,15-/m1/s1 |
| InChI Key | WMHJCSAICLADIN-MVVLZTAMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H26O7 |
| Molecular Weight | 330.37 g/mol |
| Exact Mass | 330.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of (4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/c5daea00-83b9-11ee-b525-07a552a1f9bc.jpg "2D Structure of (4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carbaldehyde")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.33% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.72% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.65% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.89% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.74% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.06% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.84% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.71% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.94% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.58% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.12% | 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.
| Crocus sativus |
| PubChem | 154497220 |
| LOTUS | LTS0114597 |
| wikiData | Q105308552 |