(4S)-4-Hydroxy-3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypenta-1,3-dienyl]cyclohex-2-en-1-one
| Internal ID | 17918ed9-03b2-432b-b042-7ca0c2df04ec |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypenta-1,3-dienyl]cyclohex-2-en-1-one |
| SMILES (Canonical) | CC1=CC(=O)CC(C1(C=CC(=CCOC2C(C(C(C(O2)CO)O)O)O)C)O)(C)C |
| SMILES (Isomeric) | CC1=CC(=O)CC([C@]1(/C=C/C(=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C)O)(C)C |
| InChI | InChI=1S/C21H32O8/c1-12(5-7-21(27)13(2)9-14(23)10-20(21,3)4)6-8-28-19-18(26)17(25)16(24)15(11-22)29-19/h5-7,9,15-19,22,24-27H,8,10-11H2,1-4H3/b7-5+,12-6+/t15-,16-,17+,18-,19-,21-/m1/s1 |
| InChI Key | PMGQCIZHFNQTAO-LWJKYDNQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H32O8 |
| Molecular Weight | 412.50 g/mol |
| Exact Mass | 412.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | -0.20 |
| (4S)-4-Hydroxy-3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypenta-1,3-dienyl]cyclohex-2-en-1-one |
| Compound NP-020336 |
| DTXSID101106745 |
| AKOS040738044 |
| T128953 |
| (4S)-4-[(1E,3E)-5-(I(2)-D-Glucopyranosyloxy)-3-methyl-1,3-pentadien-1-yl]-4-hydroxy-3,5,5-trimethyl-2-cyclohexen-1-one |
![2D Structure of (4S)-4-Hydroxy-3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypenta-1,3-dienyl]cyclohex-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/dfbc52b0-864a-11ee-a2c9-8de049cb4408.jpg "2D Structure of (4S)-4-Hydroxy-3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypenta-1,3-dienyl]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 | 96.54% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.17% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.84% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.30% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.13% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.99% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.31% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.05% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.96% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.42% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.03% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.14% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.45% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.18% | 85.14% |
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.
| Cydonia oblonga |
| PubChem | 124708130 |
| LOTUS | LTS0241581 |
| wikiData | Q105211452 |