[(E,2S)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] acetate
| Internal ID | 8c12ab32-beda-4fac-a701-db5a8616c9b0 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes |
| IUPAC Name | [(E,2S)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] acetate |
| SMILES (Canonical) | CC1CCC(=O)C(C1(C)CC(C(=CCC2=C(C(=C(C(=C2O)Cl)C)C=O)O)C)OC(=O)C)C |
| SMILES (Isomeric) | C[C@@H]1CCC(=O)[C@@H]([C@@]1(C)C[C@@H](/C(=C/CC2=C(C(=C(C(=C2O)Cl)C)C=O)O)/C)OC(=O)C)C |
| InChI | InChI=1S/C25H33ClO6/c1-13(7-9-18-23(30)19(12-27)15(3)22(26)24(18)31)21(32-17(5)28)11-25(6)14(2)8-10-20(29)16(25)4/h7,12,14,16,21,30-31H,8-11H2,1-6H3/b13-7+/t14-,16+,21+,25+/m1/s1 |
| InChI Key | JIHNIFVHUVCKQA-ITOLZXSQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H33ClO6 |
| Molecular Weight | 465.00 g/mol |
| Exact Mass | 464.1965665 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 5.70 |
| There are no found synonyms. |
![2D Structure of [(E,2S)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5ae89640-85b5-11ee-9b13-7ff0ad3bde14.jpg "2D Structure of [(E,2S)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] acetate")
| 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 | 97.87% | 91.11% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 94.29% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.18% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.18% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.21% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.96% | 91.19% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 88.51% | 98.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.15% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.41% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.10% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.06% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.18% | 97.09% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 81.13% | 95.27% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.51% | 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.
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| There are no matching plants. |
| PubChem | 155448240 |
| LOTUS | LTS0054224 |
| wikiData | Q105129048 |