(1S,4aR)-3-acetyl-4a-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6,7,9-tetrahydroxy-1-methoxy-12,12a-dihydro-1H-tetracene-2,5-dione
| Internal ID | 91b80094-0b62-4b0d-961d-9a964005dba4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (1S,4aR)-3-acetyl-4a-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6,7,9-tetrahydroxy-1-methoxy-12,12a-dihydro-1H-tetracene-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H28O12/c1-9(28)18-23(34)24(37-3)14-6-12-4-11-5-13(29)7-15(30)19(11)22(33)20(12)26(36)27(14,25(18)35)39-17-8-16(31)21(32)10(2)38-17/h4-5,7,10,14,16-17,21,24,29-33,35H,6,8H2,1-3H3/t10-,14?,16-,17+,21-,24+,27-/m1/s1 |
| InChI Key | NROOIKAJMQWERE-XARGASECSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H28O12 |
| Molecular Weight | 544.50 g/mol |
| Exact Mass | 544.15807632 g/mol |
| Topological Polar Surface Area (TPSA) | 200.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of (1S,4aR)-3-acetyl-4a-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6,7,9-tetrahydroxy-1-methoxy-12,12a-dihydro-1H-tetracene-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/445527c0-856c-11ee-8980-b9f89fac622f.jpg "2D Structure of (1S,4aR)-3-acetyl-4a-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6,7,9-tetrahydroxy-1-methoxy-12,12a-dihydro-1H-tetracene-2,5-dione")
| 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 | 99.73% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.75% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.90% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.15% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.01% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.64% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.44% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.53% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.33% | 98.95% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 89.01% | 95.64% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.61% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.54% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.22% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.09% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.15% | 95.50% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.11% | 94.42% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.87% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.73% | 90.71% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.51% | 85.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.17% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.00% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.75% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.45% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.37% | 98.75% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.07% | 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.
| There are no matching plants. |
| PubChem | 163056982 |
| LOTUS | LTS0218497 |
| wikiData | Q105184696 |