[9-[4-[5-(5-Carbamoyloxy-6-methyloxan-2-yl)oxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-4,4a,6,8,12b-pentahydroxy-1-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3-methyl-7,12-dioxo-1,4,5,6-tetrahydrobenzo[a]anthracen-5-yl] acetate
| Internal ID | 71269adf-f8a8-4aca-b6c8-e7e9b1aacf1e |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Anthraquinone glycosides |
| IUPAC Name | [9-[4-[5-(5-carbamoyloxy-6-methyloxan-2-yl)oxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-4,4a,6,8,12b-pentahydroxy-1-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3-methyl-7,12-dioxo-1,4,5,6-tetrahydrobenzo[a]anthracen-5-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C48H65NO22/c1-17-13-29(70-31-15-27(62-8)36(51)20(4)65-31)47(60)35-34(41(56)44(67-22(6)50)48(47,61)42(17)57)40(55)33-24(39(35)54)10-9-23(38(33)53)26-14-28(37(52)19(3)63-26)68-32-16-46(7,59)43(21(5)66-32)71-30-12-11-25(18(2)64-30)69-45(49)58/h9-10,13,18-21,25-32,36-37,41-44,51-53,56-57,59-61H,11-12,14-16H2,1-8H3,(H2,49,58) |
| InChI Key | BVFQLQJRBYDONH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C48H65NO22 |
| Molecular Weight | 1008.00 g/mol |
| Exact Mass | 1007.39982270 g/mol |
| Topological Polar Surface Area (TPSA) | 348.00 Ų |
| XlogP | -2.10 |
| There are no found synonyms. |
![2D Structure of [9-[4-[5-(5-Carbamoyloxy-6-methyloxan-2-yl)oxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-4,4a,6,8,12b-pentahydroxy-1-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3-methyl-7,12-dioxo-1,4,5,6-tetrahydrobenzo[a]anthracen-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/9b1ffc60-84bd-11ee-8910-6f997446ea73.jpg "2D Structure of [9-[4-[5-(5-Carbamoyloxy-6-methyloxan-2-yl)oxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-4,4a,6,8,12b-pentahydroxy-1-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3-methyl-7,12-dioxo-1,4,5,6-tetrahydrobenzo[a]anthracen-5-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 | 98.54% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.02% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.50% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.17% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.16% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.02% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.81% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.24% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.85% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.70% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.46% | 99.23% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.24% | 96.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.97% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.13% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.64% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.26% | 85.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.85% | 93.03% |
| CHEMBL204 | P00734 | Thrombin | 87.31% | 96.01% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 87.10% | 83.10% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.04% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.68% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.59% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.13% | 97.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.83% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.24% | 86.33% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 82.65% | 95.69% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.31% | 96.67% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 81.82% | 91.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.54% | 96.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.44% | 90.93% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.82% | 98.75% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.13% | 97.33% |
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 | 162864943 |
| LOTUS | LTS0194846 |
| wikiData | Q103817053 |