(4S)-3,5,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
| Internal ID | f54ec1db-7e8e-4c1c-bc98-ca32bfd94b97 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | (4S)-3,5,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one |
| SMILES (Canonical) | CC1=CC(=O)CC(C1C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)(C)C |
| SMILES (Isomeric) | CC1=CC(=O)CC([C@@H]1/C=C/[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C |
| InChI | InChI=1S/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-7,11,13-18,20,22-24H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15-,16+,17-,18-/m1/s1 |
| InChI Key | SZOPSAFLRCYJCX-UZOVYFIJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H30O7 |
| Molecular Weight | 370.40 g/mol |
| Exact Mass | 370.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of (4S)-3,5,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/5736ca70-83cd-11ee-8c81-0b1c51797e3f.jpg "2D Structure of (4S)-3,5,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]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 | 98.79% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.48% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.66% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.62% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.45% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.50% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.05% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.93% | 94.73% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.31% | 96.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.81% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.56% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.14% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.98% | 86.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.24% | 96.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.48% | 96.00% |
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.
| Centella asiatica |
| PubChem | 38346679 |
| LOTUS | LTS0194782 |
| wikiData | Q105264304 |