(8S,8aR,10aR)-2-hydroxy-3-methoxy-7,10a-dimethyl-8-(3-methylbut-2-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde
| Internal ID | d2a056ed-dcef-4185-8a63-c7753d92a842 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | (8S,8aR,10aR)-2-hydroxy-3-methoxy-7,10a-dimethyl-8-(3-methylbut-2-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde |
| SMILES (Canonical) | CC1=CCC2(C(C1CC=C(C)C)C(=O)C3=C(C(=C(C(=C3C2=O)C(C)C)OC)O)C=O)C |
| SMILES (Isomeric) | CC1=CC[C@@]2([C@@H]([C@@H]1CC=C(C)C)C(=O)C3=C(C(=C(C(=C3C2=O)C(C)C)OC)O)C=O)C |
| InChI | InChI=1S/C26H32O5/c1-13(2)8-9-16-15(5)10-11-26(6)21(16)23(29)19-17(12-27)22(28)24(31-7)18(14(3)4)20(19)25(26)30/h8,10,12,14,16,21,28H,9,11H2,1-7H3/t16-,21+,26-/m1/s1 |
| InChI Key | JIBJRIUIIPXXGN-BSBLBABLSA-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.71% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.33% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.36% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.69% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.13% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.03% | 94.75% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 91.68% | 98.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.24% | 90.17% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.00% | 85.30% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.58% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.32% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.31% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.71% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.51% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.37% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.27% | 91.07% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.26% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.06% | 99.15% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.58% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.53% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.84% | 97.09% |
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 | 162871737 |
| LOTUS | LTS0052528 |
| wikiData | Q105128892 |