(5S,8aR,10aS)-2-hydroxy-3-methoxy-6,10a-dimethyl-5-(3-methylbut-2-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde
| Internal ID | cee97454-6dd4-4de3-a098-3854ad629d19 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | (5S,8aR,10aS)-2-hydroxy-3-methoxy-6,10a-dimethyl-5-(3-methylbut-2-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde |
| SMILES (Canonical) | CC1=CCC2C(=O)C3=C(C(=C(C(=C3C(=O)C2(C1CC=C(C)C)C)C(C)C)OC)O)C=O |
| SMILES (Isomeric) | CC1=CC[C@H]2C(=O)C3=C(C(=C(C(=C3C(=O)[C@]2([C@H]1CC=C(C)C)C)C(C)C)OC)O)C=O |
| InChI | InChI=1S/C26H32O5/c1-13(2)8-10-17-15(5)9-11-18-23(29)20-16(12-27)22(28)24(31-7)19(14(3)4)21(20)25(30)26(17,18)6/h8-9,12,14,17-18,28H,10-11H2,1-7H3/t17-,18-,26-/m0/s1 |
| InChI Key | LTDXHSVIDXPYBK-XWXLMPLOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H32O5 |
| Molecular Weight | 424.50 g/mol |
| Exact Mass | 424.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.42% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.80% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.49% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.06% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.66% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.29% | 94.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.85% | 99.15% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.41% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.38% | 97.09% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 84.12% | 98.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.20% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.32% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.29% | 100.00% |
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.
| Gossypium barbadense |
| PubChem | 162859193 |
| LOTUS | LTS0183442 |
| wikiData | Q105156903 |