3-acetyl-4a-[4-[4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-1-methoxy-12,12a-dihydro-1H-tetracene-2,5-dione
| Internal ID | c8708e35-b01c-4de1-873b-b6d4abd60eac |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | 3-acetyl-4a-[4-[4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-1-methoxy-12,12a-dihydro-1H-tetracene-2,5-dione |
| SMILES (Canonical) | CC1C(C(CC(O1)OC23C(CC4=C(C2=O)C(=C5C(=C4)C=CC=C5O)O)C(C(=O)C(=C3O)C(=O)C)OC)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)(C)O)O |
| SMILES (Isomeric) | CC1C(C(CC(O1)OC23C(CC4=C(C2=O)C(=C5C(=C4)C=CC=C5O)O)C(C(=O)C(=C3O)C(=O)C)OC)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)(C)O)O |
| InChI | InChI=1S/C40H50O17/c1-15(41)28-34(46)35(51-6)21-11-20-10-19-8-7-9-22(42)29(19)33(45)30(20)38(49)40(21,37(28)48)57-26-13-24(32(44)17(3)53-26)55-25-12-23(31(43)16(2)52-25)56-27-14-39(5,50)36(47)18(4)54-27/h7-10,16-18,21,23-27,31-32,35-36,42-45,47-48,50H,11-14H2,1-6H3 |
| InChI Key | JHYLILVBNSGWRF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H50O17 |
| Molecular Weight | 802.80 g/mol |
| Exact Mass | 802.30480012 g/mol |
| Topological Polar Surface Area (TPSA) | 257.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of 3-acetyl-4a-[4-[4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-1-methoxy-12,12a-dihydro-1H-tetracene-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/46376100-853b-11ee-a344-377a591899e0.jpg "2D Structure of 3-acetyl-4a-[4-[4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-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 | 99.63% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.95% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.09% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.02% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.45% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.33% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.92% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.90% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.85% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.38% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.81% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.95% | 95.50% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 88.51% | 96.39% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.15% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.98% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.70% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.62% | 98.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.24% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.74% | 95.89% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.49% | 85.11% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.24% | 91.24% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.60% | 90.71% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.57% | 97.53% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.53% | 97.14% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.44% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.34% | 94.45% |
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 | 85294548 |
| LOTUS | LTS0096814 |
| wikiData | Q105128761 |